CID 53486

76410-20-3

Structural Information

Molecular Formula
C23H28N2O4
SMILES
CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(CNCC3=CC=CC=C3)O)C)C
InChI
InChI=1S/C23H28N2O4/c1-4-28-23(27)22-16(2)25(3)21-11-10-19(12-20(21)22)29-15-18(26)14-24-13-17-8-6-5-7-9-17/h5-12,18,24,26H,4,13-15H2,1-3H3
InChIKey
XFOFRJHLQZXTAG-UHFFFAOYSA-N
Compound name
ethyl 5-[3-(benzylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

396.2049 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.21218 197.4
[M+Na]+ 419.19412 203.5
[M-H]- 395.19762 202.6
[M+NH4]+ 414.23872 209.1
[M+K]+ 435.16806 199.1
[M+H-H2O]+ 379.20216 188.2
[M+HCOO]- 441.20310 217.6
[M+CH3COO]- 455.21875 224.5
[M+Na-2H]- 417.17957 197.1
[M]+ 396.20435 203.6
[M]- 396.20545 203.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe